REMARK Name = BDB014651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.088 -0.149 -1.151 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.193 -1.516 0.852 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -1.978 -1.358 -0.519 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -1.738 -2.483 -1.316 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.643 -3.750 -0.740 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.797 -3.902 0.635 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -2.071 -2.790 1.431 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 -2.551 -0.140 1.922 0.00 0.00 +0.064 S ATOM 9 O LIG 1 -1.859 1.030 1.424 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -2.323 -0.587 3.282 0.00 0.00 -0.153 OA BRANCH 8 14 ATOM 11 C LIG 1 -6.269 0.615 0.745 0.00 0.00 +0.099 C ATOM 12 C LIG 1 -6.403 -0.776 1.402 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -5.153 -0.899 2.289 0.00 0.00 +0.142 C ATOM 14 N LIG 1 -4.202 0.111 1.762 0.00 0.00 -0.172 NA ATOM 15 C LIG 1 -4.750 0.664 0.505 0.00 0.00 +0.130 C BRANCH 11 17 ATOM 16 C LIG 1 -6.977 2.925 1.035 0.00 0.00 +0.101 C ATOM 17 N LIG 1 -6.768 1.643 1.699 0.00 0.00 -0.313 NA ATOM 18 H LIG 1 -6.048 1.769 2.420 0.00 0.00 +0.122 HD ENDBRANCH 11 17 BRANCH 12 19 ATOM 19 O LIG 1 -7.609 -0.871 2.155 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -7.825 0.060 2.387 0.00 0.00 +0.210 HD ENDBRANCH 12 19 ENDBRANCH 8 14 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.812 0.475 -1.308 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 -0.055 0.113 -2.594 0.00 0.00 +0.251 C ATOM 23 N LIG 1 1.303 0.352 -2.515 0.00 0.00 -0.310 N ATOM 24 H LIG 1 1.714 0.417 -1.581 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -0.594 -0.344 -3.598 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 2.209 -0.145 -3.538 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 3.655 0.324 -3.293 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 3.714 1.753 -3.357 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 2.918 2.071 -2.892 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 4.246 -0.198 -1.954 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 3.491 0.246 -0.752 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 4.044 1.503 -0.189 0.00 0.00 +0.120 C ATOM 33 C LIG 1 5.319 1.354 0.616 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.691 0.116 1.168 0.00 0.00 -0.042 A ATOM 35 C LIG 1 6.856 0.020 1.940 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.638 1.149 2.180 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.265 2.380 1.648 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.876 -1.117 0.880 0.00 0.00 +0.051 C ATOM 39 C LIG 1 6.110 2.484 0.872 0.00 0.00 +0.005 A ATOM 40 C LIG 1 3.490 -0.781 0.311 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12